&GLOBAL PROJECT TiO2_PBE0 RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &PRINT &STRESS_TENSOR &END STRESS_TENSOR &END PRINT &DFT BASIS_SET_FILE_NAME ../BASIS_ADMM BASIS_SET_FILE_NAME ../BASIS_ADMM_MOLOPT BASIS_SET_FILE_NAME ../BASIS_MOLOPT BASIS_SET_FILE_NAME ../BASIS_MOLOPT_UCL POTENTIAL_FILE_NAME ../GTH_POTENTIALS WFN_RESTART_FILE_NAME TiO2_PBE0-RESTART.wfn &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD MO_DIAG &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID CUTOFF 600 REL_CUTOFF 60 &END MGRID LSD &QS EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-32 &END QS &SCF SCF_GUESS RESTART EPS_SCF 2.0E-6 MAX_SCF 50 &OT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE &END &OUTER_SCF EPS_SCF 2.0E-6 MAX_SCF 15 &END &PRINT &RESTART ON &END &END &END SCF &XC &XC_FUNCTIONAL &PBE SCALE_X 0.71 SCALE_C 1.00 &END PBE &PBE_HOLE_T_C_LR CUTOFF_RADIUS 6.0 SCALE_X 0.29 &END PBE_HOLE_T_C_LR &END XC_FUNCTIONAL &HF FRACTION 0.29 &SCREENING EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P FALSE &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 6.0 T_C_G_DATA ../t_c_g.dat &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 4000 EPS_STORAGE_SCALING 0.1 &END MEMORY &END HF &END XC &PRINT &MO_CUBES NHOMO 1 NLUMO 1 WRITE_CUBE F &END MO_CUBES &END PRINT &END DFT &SUBSYS &CELL ABC [angstrom] 13.286 12.054 35.000 &END CELL &TOPOLOGY COORD_FILE_NAME ./TiO2_PBE0.xyz COORD_FILE_FORMAT xyz &END TOPOLOGY &KIND O BASIS_SET DZVP-MOLOPT-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q6 &END &KIND H BASIS_SET DZVP-MOLOPT-GTH BASIS_SET AUX_FIT cFIT3 POTENTIAL GTH-PBE-q1 &END &KIND Ti BASIS_SET DZVP-MOLOPT-SR-GTH BASIS_SET AUX_FIT cFIT10 POTENTIAL GTH-PBE-q12 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &GEO_OPT &END GEO_OPT &PRINT &RESTART BACKUP_COPIES 0 &EACH GEO_OPT 1 &END EACH &END RESTART &RESTART_HISTORY &EACH GEO_OPT 50 &END EACH &END RESTART_HISTORY &END PRINT &END MOTION